| SpectraBase Compound ID | EhL4bqScjEv |
|---|---|
| InChI | InChI=1S/C35H69O10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-35(39)45-33(30-42-34(38)4-2)31-44-46(40,41)43-29-32(37)28-36/h32-33,36-37H,3-31H2,1-2H3,(H,40,41) |
| InChIKey | CRTNJHQYRLWWEN-UHFFFAOYNA-N |
| Mol Weight | 680.9 g/mol |
| Molecular Formula | C35H69O10P |
| Exact Mass | 680.462835 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BNFQnRWewRh |
|---|---|
| Name | PG 3:0_26:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 680.462835410 u |
| Formula | C35H69O10P |
| InChI | InChI=1S/C35H69O10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-35(39)45-33(30-42-34(38)4-2)31-44-46(40,41)43-29-32(37)28-36/h32-33,36-37H,3-31H2,1-2H3,(H,40,41) |
| InChIKey | CRTNJHQYRLWWEN-UHFFFAOYNA-N |
| Ion Polarity | N |
| Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion | [M-H]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CC)COP(O)(=O)OCC(O)CO |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |